ethyl 2-fluoro-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetate

C8H9FN2O5 — CID 81297727

IUPACethyl 2-fluoro-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetate
SMILESCCOC(=O)C(F)N1C(=O)C(=O)N(C)C1=O
InChIInChI=1S/C8H9FN2O5/c1-3-16-7(14)4(9)11-6(13)5(12)10(2)8(11)15/h4H,3H2,1-2H3
InChIKeyAHGMXGIHRDYYRR-UHFFFAOYSA-N
MW232.17 g/mol
LogP-0.73
Rot. Bonds3

About ethyl 2-fluoro-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetate

ethyl 2-fluoro-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetate (PubChem CID 81297727) has the molecular formula C8H9FN2O5 and a molecular weight of 232.17 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetate
PubChem CID81297727
Molecular FormulaC8H9FN2O5
Molecular Weight232.17 g/mol
Exact Mass232.05
IUPAC Nameethyl 2-fluoro-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetate
SMILESCCOC(=O)C(F)N1C(=O)C(=O)N(C)C1=O
InChIInChI=1S/C8H9FN2O5/c1-3-16-7(14)4(9)11-6(13)5(12)10(2)8(11)15/h4H,3H2,1-2H3
InChIKeyAHGMXGIHRDYYRR-UHFFFAOYSA-N
XLogP-0.73
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.17
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetate?
The IUPAC name of ethyl 2-fluoro-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetate (CID 81297727) is ethyl 2-fluoro-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetate.
What is the SMILES notation for ethyl 2-fluoro-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetate?
The canonical SMILES for ethyl 2-fluoro-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetate is CCOC(=O)C(F)N1C(=O)C(=O)N(C)C1=O.
What is the InChIKey of ethyl 2-fluoro-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetate?
The InChIKey is AHGMXGIHRDYYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2O5/c1-3-16-7(14)4(9)11-6(13)5(12)10(2)8(11)15/h4H,3H2,1-2H3.
What are the key properties of ethyl 2-fluoro-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetate?
ethyl 2-fluoro-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetate has a molecular weight of 232.17 g/mol, XLogP of -0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetate is sourced from PubChem (CID 81297727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).